(2R)-2-[4-(4-nitrophenyl)piperazin-1-yl]-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]propanamide

C21H27N5O5S — CID 32861552

IUPAC(2R)-2-[4-(4-nitrophenyl)piperazin-1-yl]-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]propanamide
SMILESC[C@H](NC(=O)[C@@H](C)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C21H27N5O5S/c1-15(17-3-9-20(10-4-17)32(22,30)31)23-21(27)16(2)24-11-13-25(14-12-24)18-5-7-19(8-6-18)26(28)29/h3-10,15-16H,11-14H2,1-2H3,(H,23,27)(H2,22,30,31)/t15-,16+/m0/s1
InChIKeyAJQRUCPHZDYOAY-JKSUJKDBSA-N
MW461.54 g/mol
LogP1.63
Rot. Bonds7

About (2R)-2-[4-(4-nitrophenyl)piperazin-1-yl]-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]propanamide

(2R)-2-[4-(4-nitrophenyl)piperazin-1-yl]-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]propanamide (PubChem CID 32861552) has the molecular formula C21H27N5O5S and a molecular weight of 461.54 g/mol. Its IUPAC name is (2R)-2-[4-(4-nitrophenyl)piperazin-1-yl]-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[4-(4-nitrophenyl)piperazin-1-yl]-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]propanamide
PubChem CID32861552
Molecular FormulaC21H27N5O5S
Molecular Weight461.54 g/mol
Exact Mass461.17
IUPAC Name(2R)-2-[4-(4-nitrophenyl)piperazin-1-yl]-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]propanamide
SMILESC[C@H](NC(=O)[C@@H](C)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C21H27N5O5S/c1-15(17-3-9-20(10-4-17)32(22,30)31)23-21(27)16(2)24-11-13-25(14-12-24)18-5-7-19(8-6-18)26(28)29/h3-10,15-16H,11-14H2,1-2H3,(H,23,27)(H2,22,30,31)/t15-,16+/m0/s1
InChIKeyAJQRUCPHZDYOAY-JKSUJKDBSA-N
XLogP1.63
TPSA138.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[4-(4-nitrophenyl)piperazin-1-yl]-N-propylpropanamide
CID 40741789
2-[4-(4-nitrophenyl)piperazin-1-yl]-N,N-di(propan-2-yl)propanamide
CID 46630643
2-(4-amino-3,3-dimethylpiperidin-1-yl)-N-[1-(4-sulfamoylphenyl)ethyl]propanamide
CID 120775282
(2R)-N-[(1S)-1-phenylethyl]-2-(4-phenylpiperazin-1-yl)propanamide
CID 40940116
N-(4-bromophenyl)-2-[4-(4-nitrophenyl)piperazin-1-yl]propanamide
CID 3957951
2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-[1-(4-sulfamoylphenyl)ethyl]propanamide
CID 120772528
2-(4-phenylpiperazin-1-yl)-N-(4-sulfamoylphenyl)propanamide
CID 42911835
N-(cyclopropylcarbamoyl)-2-[4-(4-nitrophenyl)piperazin-1-yl]propanamide
CID 55472130
(2S)-N-(2-methylphenyl)-2-[4-(4-nitrophenyl)piperazin-1-yl]propanamide
CID 31629845
(2R)-2-[4-(4-nitrophenyl)piperazin-1-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 27172955
(2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-N-[(1S)-1-phenylethyl]propanamide
CID 40792883
N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-4-nitrobenzamide
CID 99994784

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(4-nitrophenyl)piperazin-1-yl]-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]propanamide?
The IUPAC name of (2R)-2-[4-(4-nitrophenyl)piperazin-1-yl]-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]propanamide (CID 32861552) is (2R)-2-[4-(4-nitrophenyl)piperazin-1-yl]-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]propanamide.
What is the SMILES notation for (2R)-2-[4-(4-nitrophenyl)piperazin-1-yl]-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]propanamide?
The canonical SMILES for (2R)-2-[4-(4-nitrophenyl)piperazin-1-yl]-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]propanamide is C[C@H](NC(=O)[C@@H](C)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of (2R)-2-[4-(4-nitrophenyl)piperazin-1-yl]-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]propanamide?
The InChIKey is AJQRUCPHZDYOAY-JKSUJKDBSA-N. The full InChI is InChI=1S/C21H27N5O5S/c1-15(17-3-9-20(10-4-17)32(22,30)31)23-21(27)16(2)24-11-13-25(14-12-24)18-5-7-19(8-6-18)26(28)29/h3-10,15-16H,11-14H2,1-2H3,(H,23,27)(H2,22,30,31)/t15-,16+/m0/s1.
What are the key properties of (2R)-2-[4-(4-nitrophenyl)piperazin-1-yl]-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]propanamide?
(2R)-2-[4-(4-nitrophenyl)piperazin-1-yl]-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]propanamide has a molecular weight of 461.54 g/mol, XLogP of 1.63, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-(4-nitrophenyl)piperazin-1-yl]-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]propanamide is sourced from PubChem (CID 32861552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).